479636-65-2 8-tert-Butyl 3-ethyl 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxylate

Introduction

CAS No. :	479636-65-2	MDL No. :	MFCD20528057
Formula :	C15H24N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REZWEKFBSWCVEQ-UHFFFAOYSA-N
M.W :	312.36	Pubchem ID :	67393259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.93
TPSA :	77.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	1.09 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.349 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.63 mg/ml ; 0.00522 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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